N-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-{[3-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydrooxepin-3-yl]methyl}cyclohexanecarboxamide | 1226995-57-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: N-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-{[3-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydrooxepin-3-yl]methyl}cyclohexanecarboxamide
• 英文别名: N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[[3-(4-methylpiperazin-1-yl)-4,5-dihydro-2H-oxepin-3-yl]methyl]cyclohexanecarboxamide
• CAS: 1226995-57-8
• 化学式: C₃₀H₄₂N₄O₃
• 分子量: 506.688
• InChiKey: WUQSGSUPXIBAMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  56.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-{[3-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydrooxepin-3-yl]methyl}cyclohexanecarboxamide 在 钯 氢气 、 乙醇 、 solid 作用下， 以 乙醇 为溶剂， 25.0 ℃ 、13.51 MPa 条件下， 反应 16.0h， 生成 N-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-{[3-(4-methylpiperazin-1-yl)oxepan-3-yl]methyl}cyclohexanecarboxamide
  参考文献：
  名称：

  Quinolone neuropeptide S receptor antagonists

  摘要：

  本发明涉及喹诺酮化合物，它们是神经肽S受体的拮抗剂，并且在治疗或预防神经和精神障碍以及涉及神经肽S受体的疾病方面有用。本发明还涉及包含这些化合物的制药组合物以及在预防或治疗涉及神经肽S受体的这种疾病中使用这些化合物和组合物。

  公开号：

  US08389720B2
• 作为产物：
  描述：

  1-methyl-3-[({[3-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydrooxepin-3-yl]methyl}amino)methyl]quinolin-2(1H)-one 、 环己甲酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以70%的产率得到N-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-{[3-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydrooxepin-3-yl]methyl}cyclohexanecarboxamide
  参考文献：
  名称：

  [EN] QUINOLONE NEUROPEPTIDE S RECEPTOR ANTAGONISTS
  [FR] ANTAGONISTES DE TYPE QUINOLONE DU RÉCEPTEUR DU NEUROPEPTIDE S

  摘要：

  本发明涉及喹诺酮化合物，其是神经肽S受体的拮抗剂，可用于治疗或预防神经系统和精神疾病，以及神经肽S受体参与的疾病。本发明还涉及包含这些化合物的药物组合物以及在预防或治疗神经肽S受体参与的这些疾病中使用这些化合物和组合物。

  公开号：

  WO2010056564A1

文献信息

• Quinolone Neuropeptide S Receptor Antagonists
  申请人：Barrow James C.

  公开号：US20110212946A1

  公开（公告）日：2011-09-01

  The present invention is directed to quinolone compounds which are antagonists of neuropeptide S receptors, and which are useful in the treatment or prevention of neurological and psychiatric disorders and diseases in which the neuropeptide S receptor is involved. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which the neuropeptide S receptor is involved.

  本发明涉及喹诺酮化合物，它们是神经肽S受体拮抗剂，可用于治疗或预防神经系统和精神疾病，以及涉及神经肽S受体的疾病。本发明还涉及包含这些化合物的制药组合物，以及这些化合物和组合物在预防或治疗涉及神经肽S受体的疾病中的用途。
• US8389720B2
  申请人：——

  公开号：US8389720B2

  公开（公告）日：2013-03-05
• [EN] QUINOLONE NEUROPEPTIDE S RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DE TYPE QUINOLONE DU RÉCEPTEUR DU NEUROPEPTIDE S
  申请人：MERCK SHARP & DOHME

  公开号：WO2010056564A1

  公开（公告）日：2010-05-20

  The present invention is directed to quinolone compounds which are antagonists of neuropeptide S receptors, and which are useful in the treatment or prevention of neurological and psychiatric disorders and diseases in which the neuropeptide S receptor is involved. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which the neuropeptide S receptor is involved.

  本发明涉及喹诺酮化合物，其是神经肽S受体的拮抗剂，可用于治疗或预防神经系统和精神疾病，以及神经肽S受体参与的疾病。本发明还涉及包含这些化合物的药物组合物以及在预防或治疗神经肽S受体参与的这些疾病中使用这些化合物和组合物。
• Quinolone neuropeptide S receptor antagonists
  申请人：Barrow James C.

  公开号：US08389720B2

  公开（公告）日：2013-03-05

  The present invention is directed to quinolone compounds which are antagonists of neuropeptide S receptors, and which are useful in the treatment or prevention of neurological and psychiatric disorders and diseases in which the neuropeptide S receptor is involved. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which the neuropeptide S receptor is involved.

  本发明涉及喹诺酮化合物，它们是神经肽S受体的拮抗剂，并且在治疗或预防神经和精神障碍以及涉及神经肽S受体的疾病方面有用。本发明还涉及包含这些化合物的制药组合物以及在预防或治疗涉及神经肽S受体的这种疾病中使用这些化合物和组合物。